Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.568 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn(HO)2 + Na2Zn(SO4)2 + H2O + ZnCl2 |
Band Gap3.278 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 127.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 310.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 310.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 310.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 248.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 310.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 310.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 186.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 223.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 223.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 186.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 186.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 310.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 248.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 248.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 186.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 223.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 310.7 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 248.6 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 248.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 62.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 62.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 248.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 186.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 310.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 310.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 223.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 310.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 310.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 62.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 186.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 62.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 62.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 310.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 310.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 62.1 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 223.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 248.6 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 310.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 310.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 223.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 310.7 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 310.7 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 310.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 193.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na5P5(H9O7)2 (mp-706715) | 0.6783 | 0.016 | 4 |
NaH8SeNO6 (mp-707532) | 0.6075 | 0.082 | 5 |
CoPH16NO10 (mp-762564) | 0.7324 | 0.033 | 5 |
NaH8SNO6 (mp-540714) | 0.6109 | 0.005 | 5 |
CuH20Se2(NO7)2 (mp-703398) | 0.7123 | 0.088 | 5 |
Mg2Cu2P2(H4O5)3 (mp-740757) | 0.7463 | 0.021 | 5 |
CuP2H12N2(O4F)2 (mp-690769) | 0.6798 | 0.039 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn H S Cl O |
Final Energy/Atom-4.9173 eV |
Corrected Energy-426.2091 eV
Uncorrected energy = -403.2191 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -426.2091 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)